decakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate

C81H144O30 — CID 58756334

IUPACdecakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
SMILESCCC(O)COC(=O)C(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC
InChIInChI=1S/C81H144O30/c1-22-53(82)34-102-63(92)52(12)33-74(14,65(94)104-36-55(84)24-3)45-76(16,67(96)106-38-57(86)26-5)47-78(18,69(98)108-40-59(88)28-7)49-80(20,71(100)110-42-61(90)30-9)51-81(21,72(101)111-43-62(91)31-10)50-79(19,70(99)109-41-60(89)29-8)48-77(17,68(97)107-39-58(87)27-6)46-75(15,66(95)105-37-56(85)25-4)44-73(13,32-11)64(93)103-35-54(83)23-2/h52-62,82-91H,22-51H2,1-21H3
InChIKeyDYFZCKKGAUZDQG-UHFFFAOYSA-N
MW1598.01 g/mol
LogP7.74
Rot. Bonds59

About decakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate

decakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate (PubChem CID 58756334) has the molecular formula C81H144O30 and a molecular weight of 1598.01 g/mol. Its IUPAC name is decakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate.

Molecular Properties

Compound Namedecakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
PubChem CID58756334
Molecular FormulaC81H144O30
Molecular Weight1598.01 g/mol
Exact Mass1596.97
IUPAC Namedecakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
SMILESCCC(O)COC(=O)C(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC
InChIInChI=1S/C81H144O30/c1-22-53(82)34-102-63(92)52(12)33-74(14,65(94)104-36-55(84)24-3)45-76(16,67(96)106-38-57(86)26-5)47-78(18,69(98)108-40-59(88)28-7)49-80(20,71(100)110-42-61(90)30-9)51-81(21,72(101)111-43-62(91)31-10)50-79(19,70(99)109-41-60(89)29-8)48-77(17,68(97)107-39-58(87)27-6)46-75(15,66(95)105-37-56(85)25-4)44-73(13,32-11)64(93)103-35-54(83)23-2/h52-62,82-91H,22-51H2,1-21H3
InChIKeyDYFZCKKGAUZDQG-UHFFFAOYSA-N
XLogP7.74
TPSA465.30 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds59
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001598.01
LogP ≤ 57.74
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

icosakis(2,3-dihydroxypropyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 167427928
bis(3-acetyloxy-2-hydroxypropyl) 2-(iodomethyl)-2,4-dimethylpentanedioate
CID 59918247
tetrakis(2-hydroxy-4,4-dimethylpentyl) 1,1,3,5,7-pentamethyloctane-1,3,5,7-tetracarboxylate
CID 59765929
2,3-dihydroxypropyl 2-ethyl-2,5-dimethylhexanoate
CID 151891886
icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 159872205
1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate
CID 91117919
1-O-(1-hydroxypropan-2-yl) 5-O-(2-methoxyethyl) 4-(3-amino-2-methyl-3-oxopropyl)-2-ethyl-2,4-dimethylpentanedioate
CID 22085921
[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate
CID 131979537
2-methylpropyl 3-[3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoate
CID 122416978
5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
CID 59107239
[(2R)-1-[(2R)-2-hydroxybutoxy]-3-methyl-1-oxobutan-2-yl]azanium
CID 140587514
diethyl 2,4-dimethyl-2-pentylpentanedioate
CID 59087339

Frequently Asked Questions

What is the IUPAC name of decakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate?
The IUPAC name of decakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate (CID 58756334) is decakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate.
What is the SMILES notation for decakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate?
The canonical SMILES for decakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate is CCC(O)COC(=O)C(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC)C(=O)OCC(O)CC.
What is the InChIKey of decakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate?
The InChIKey is DYFZCKKGAUZDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H144O30/c1-22-53(82)34-102-63(92)52(12)33-74(14,65(94)104-36-55(84)24-3)45-76(16,67(96)106-38-57(86)26-5)47-78(18,69(98)108-40-59(88)28-7)49-80(20,71(100)110-42-61(90)30-9)51-81(21,72(101)111-43-62(91)31-10)50-79(19,70(99)109-41-60(89)29-8)48-77(17,68(97)107-39-58(87)27-6)46-75(15,66(95)105-37-56(85)25-4)44-73(13,32-11)64(93)103-35-54(83)23-2/h52-62,82-91H,22-51H2,1-21H3.
What are the key properties of decakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate?
decakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate has a molecular weight of 1598.01 g/mol, XLogP of 7.74, 59 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for decakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate is sourced from PubChem (CID 58756334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).